CID 161936

Ambrate

Structural Information

Molecular Formula

C₁₄H₂₂O₂

SMILES

CCC(C)C1CCCCC1(C#C)OC(=O)C

InChI

InChI=1S/C14H22O2/c1-5-11(3)13-9-7-8-10-14(13,6-2)16-12(4)15/h2,11,13H,5,7-10H2,1,3-4H3

InChIKey

PKVIIPGIGKYQFI-UHFFFAOYSA-N

Compound name

(2-butan-2-yl-1-ethynylcyclohexyl) acetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 28
Patents: 222.16199 Da
Monoisotopic Mass: 3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	223.16927	150.8
[M+Na]+	245.15121	160.2
[M+NH4]+	240.19581	156.0
[M+K]+	261.12515	150.2
[M-H]-	221.15471	143.7
[M+Na-2H]-	243.13666	152.6
[M]+	222.16144	149.3
[M]-	222.16254	149.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe